12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene

C51H38N4 — CID 70809031

IUPAC12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
SMILESC1=CCC(C2=CC=CC3c4ccccc4-c4cccc(-c5ccccc5)c4N(c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cn4)C23)C=C1
InChIInChI=1S/C51H38N4/c1-5-17-35(18-6-1)40-27-15-29-44-42-25-13-14-26-43(42)45-30-16-28-41(36-19-7-2-8-20-36)50(45)55(49(40)44)48-32-31-39(34-52-48)51-53-46(37-21-9-3-10-22-37)33-47(54-51)38-23-11-4-12-24-38/h1-19,21-34,36,45,50H,20H2
InChIKeyFRLXPMHBIVMUHI-UHFFFAOYSA-N
MW706.89 g/mol
LogP12.44
Rot. Bonds6

About 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene

12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene (PubChem CID 70809031) has the molecular formula C51H38N4 and a molecular weight of 706.89 g/mol. Its IUPAC name is 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene.

Molecular Properties

Compound Name12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
PubChem CID70809031
Molecular FormulaC51H38N4
Molecular Weight706.89 g/mol
Exact Mass706.31
IUPAC Name12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
SMILESC1=CCC(C2=CC=CC3c4ccccc4-c4cccc(-c5ccccc5)c4N(c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cn4)C23)C=C1
InChIInChI=1S/C51H38N4/c1-5-17-35(18-6-1)40-27-15-29-44-42-25-13-14-26-43(42)45-30-16-28-41(36-19-7-2-8-20-36)50(45)55(49(40)44)48-32-31-39(34-52-48)51-53-46(37-21-9-3-10-22-37)33-47(54-51)38-23-11-4-12-24-38/h1-19,21-34,36,45,50H,20H2
InChIKeyFRLXPMHBIVMUHI-UHFFFAOYSA-N
XLogP12.44
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
The IUPAC name of 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene (CID 70809031) is 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene.
What is the SMILES notation for 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
The canonical SMILES for 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene is C1=CCC(C2=CC=CC3c4ccccc4-c4cccc(-c5ccccc5)c4N(c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cn4)C23)C=C1.
What is the InChIKey of 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
The InChIKey is FRLXPMHBIVMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N4/c1-5-17-35(18-6-1)40-27-15-29-44-42-25-13-14-26-43(42)45-30-16-28-41(36-19-7-2-8-20-36)50(45)55(49(40)44)48-32-31-39(34-52-48)51-53-46(37-21-9-3-10-22-37)33-47(54-51)38-23-11-4-12-24-38/h1-19,21-34,36,45,50H,20H2.
What are the key properties of 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene has a molecular weight of 706.89 g/mol, XLogP of 12.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene is sourced from PubChem (CID 70809031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).